Ciwujianoside A1

Details

• Internal ID: cb63ba6a-98de-4a23-ba0a-e954f5db4db2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC3C(C(C(C(O3)OC(=O)C45CCC(CC4C6=CCC7C8(CCC(C(C8CCC7(C6(CC5)C)C)(C)C)OC9C(C(C(CO9)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)(C)C)O)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)OC(=O)[C@@]45CC[C@@]6(C(=CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CC[C@@H](C8(C)C)O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)[C@@H]4CC(CC5)(C)C)C)O)O)O)CO)O)O)O
• InChI: InChI=1S/C59H96O26/c1-24-34(63)38(67)42(71)49(78-24)83-46-29(21-61)80-48(45(74)41(46)70)77-23-30-37(66)40(69)44(73)51(81-30)85-53(75)59-17-15-54(2,3)19-26(59)25-9-10-32-56(6)13-12-33(55(4,5)31(56)11-14-58(32,8)57(25,7)16-18-59)82-52-47(35(64)27(62)22-76-52)84-50-43(72)39(68)36(65)28(20-60)79-50/h9,24,26-52,60-74H,10-23H2,1-8H3/t24-,26-,27-,28+,29+,30+,31-,32+,33-,34-,35-,36+,37+,38+,39-,40-,41+,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,56-,57+,58+,59-/m0/s1
• InChI Key: JYQWZASHCQTVLM-AQYGZFFOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₆O₂₆
• Molecular Weight: 1221.40 g/mol
• Exact Mass: 1220.61898316 g/mol
• Topological Polar Surface Area (TPSA): 413.00 Ų
• XlogP: -1.20

Synonyms

• 120768-65-2
• CHEMBL562662
• HY-N4133
• AKOS040760771
• MS-32061
• CS-0032164

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.06%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.57%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.14%	95.17%
CHEMBL2581	P07339	Cathepsin D	90.33%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.84%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.56%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.51%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.00%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.87%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.06%	90.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.01%	97.25%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.88%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.81%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.27%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	83.05%	92.50%
CHEMBL5028	O14672	ADAM10	81.46%	97.50%

Plants that contains it

• Caulophyllum thalictroides
• Clematis tangutica
• Fatsia japonica
• Meryta lanceolata

Cross-Links

• PubChem: 21607574
• LOTUS: LTS0135232
• wikiData: Q104400115